MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02142591

Type: Neutral
Formula: C₁₈H₁₅N₂S+

SMILES:

s1c(ccc1-c1[nH+]c2n(C=C(C=C2)C)c1)-c1ccccc1

InChI:

InChI=1/C18H14N2S/c1-13-7-10-18-19-15(12-20(18)11-13)17-9-8-16(21-17)14-5-3-2-4-6-14/h2-12H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2401 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -5.02119	SlogP: 4.5853	Reactive groups: 0

Topological Properties
Globularity: 0.014462	Sterimol/B1: 2.61956	Sterimol/B2: 2.65167	Sterimol/B3: 3.05189
Sterimol/B4: 5.7828	Sterimol/L: 18.1054

Surface and Volume Properties
Accessible surface: 544.723	Positive charged surface: 330.592	Negative charged surface: 214.131	Volume: 288.125
Hydrophobic surface: 474.943	Hydrophilic surface: 69.78

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02142592
MAYBRIDGE-ZINC00154216